[(4S,5S)-4,5-bis(4-chlorophenyl)-2-[2-(dimethylamino)-4-ethoxypyrimidin-5-yl]-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone

C34H43Cl2N7O4S — CID 91316739

About [(4S,5S)-4,5-bis(4-chlorophenyl)-2-[2-(dimethylamino)-4-ethoxypyrimidin-5-yl]-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone

[(4S,5S)-4,5-bis(4-chlorophenyl)-2-[2-(dimethylamino)-4-ethoxypyrimidin-5-yl]-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone (PubChem CID 91316739) has the molecular formula C34H43Cl2N7O4S and a molecular weight of 716.74 g/mol. Its IUPAC name is [(4S,5S)-4,5-bis(4-chlorophenyl)-2-[2-(dimethylamino)-4-ethoxypyrimidin-5-yl]-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(4S,5S)-4,5-bis(4-chlorophenyl)-2-[2-(dimethylamino)-4-ethoxypyrimidin-5-yl]-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone
• PubChem CID: 91316739
• Molecular Formula: C34H43Cl2N7O4S
• Molecular Weight: 716.74 g/mol
• Exact Mass: 715.25
• IUPAC Name: [(4S,5S)-4,5-bis(4-chlorophenyl)-2-[2-(dimethylamino)-4-ethoxypyrimidin-5-yl]-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone
• SMILES: CCOc1nc(N(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1
• InChI: InChI=1S/C34H43Cl2N7O4S/c1-7-47-30-28(23-37-31(38-30)40(4)5)29-39-33(2,24-9-13-26(35)14-10-24)34(3,25-11-15-27(36)16-12-25)43(29)32(44)42-20-18-41(19-21-42)17-8-22-48(6,45)46/h9-16,23H,7-8,17-22H2,1-6H3/t33-,34-/m0/s1
• InChIKey: LRYRZTKWAKORPQ-HEVIKAOCSA-N
• XLogP: 5.31
• TPSA: 111.54 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.74
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-4,5-bis(4-chlorophenyl)-2-[2-(dimethylamino)-4-ethoxypyrimidin-5-yl]-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone?

The IUPAC name of [(4S,5S)-4,5-bis(4-chlorophenyl)-2-[2-(dimethylamino)-4-ethoxypyrimidin-5-yl]-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone (CID 91316739) is [(4S,5S)-4,5-bis(4-chlorophenyl)-2-[2-(dimethylamino)-4-ethoxypyrimidin-5-yl]-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone.

What is the SMILES notation for [(4S,5S)-4,5-bis(4-chlorophenyl)-2-[2-(dimethylamino)-4-ethoxypyrimidin-5-yl]-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone?

The canonical SMILES for [(4S,5S)-4,5-bis(4-chlorophenyl)-2-[2-(dimethylamino)-4-ethoxypyrimidin-5-yl]-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone is CCOc1nc(N(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1.

What is the InChIKey of [(4S,5S)-4,5-bis(4-chlorophenyl)-2-[2-(dimethylamino)-4-ethoxypyrimidin-5-yl]-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone?

The InChIKey is LRYRZTKWAKORPQ-HEVIKAOCSA-N. The full InChI is InChI=1S/C34H43Cl2N7O4S/c1-7-47-30-28(23-37-31(38-30)40(4)5)29-39-33(2,24-9-13-26(35)14-10-24)34(3,25-11-15-27(36)16-12-25)43(29)32(44)42-20-18-41(19-21-42)17-8-22-48(6,45)46/h9-16,23H,7-8,17-22H2,1-6H3/t33-,34-/m0/s1.

What are the key properties of [(4S,5S)-4,5-bis(4-chlorophenyl)-2-[2-(dimethylamino)-4-ethoxypyrimidin-5-yl]-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone?

[(4S,5S)-4,5-bis(4-chlorophenyl)-2-[2-(dimethylamino)-4-ethoxypyrimidin-5-yl]-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone has a molecular weight of 716.74 g/mol, XLogP of 5.31, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5S)-4,5-bis(4-chlorophenyl)-2-[2-(dimethylamino)-4-ethoxypyrimidin-5-yl]-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 91316739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).